Fluorine in PDB 1cqe: Prostaglandin H2 Synthase-1 Complex with Flurbiprofen

All present enzymatic activity of Prostaglandin H2 Synthase-1 Complex with Flurbiprofen:
1.14.99.1;

The structure of Prostaglandin H2 Synthase-1 Complex with Flurbiprofen, PDB code: 1cqe was solved by D.Picot, P.J.Loll, A.M.Mulichak, R.M.Garavito, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 3.10
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	99.400, 210.300, 233.100, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 22.6

The structure of Prostaglandin H2 Synthase-1 Complex with Flurbiprofen also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Fluorine atom in the Prostaglandin H2 Synthase-1 Complex with Flurbiprofen (pdb code 1cqe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Prostaglandin H2 Synthase-1 Complex with Flurbiprofen, PDB code: 1cqe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Prostaglandin H2 Synthase-1 Complex with Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Prostaglandin H2 Synthase-1 Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ A:F1650 b:38.4 occ:1.00 F A:FLP1650 0.0 38.4 1.0 C11 A:FLP1650 1.3 26.3 1.0 C10 A:FLP1650 2.3 17.4 1.0 C6 A:FLP1650 2.4 24.4 1.0 C2 A:FLP1650 2.9 18.9 1.0 C3 A:FLP1650 3.0 19.3 1.0 CG1 A:ILE523 3.6 7.4 1.0 C9 A:FLP1650 3.6 18.4 1.0 C7 A:FLP1650 3.7 23.2 1.0 CD2 A:LEU352 3.9 27.3 1.0 CA A:ILE523 4.0 16.9 1.0 C1 A:FLP1650 4.1 19.2 1.0 C8 A:FLP1650 4.1 20.9 1.0 CZ A:PHE518 4.1 10.8 1.0 CB A:ILE523 4.1 11.6 1.0 CG2 A:ILE523 4.2 8.6 1.0 C4 A:FLP1650 4.2 18.7 1.0 CE1 A:PHE518 4.3 15.9 1.0 CG A:LEU352 4.5 24.8 1.0 CD1 A:ILE523 4.6 16.5 1.0 C12 A:FLP1650 4.8 19.2 1.0 O A:ILE523 4.8 24.8 1.0 CB A:ALA527 4.9 12.3 1.0 N A:ILE523 4.9 17.7 1.0 O A:MET522 4.9 29.6 1.0 C A:ILE523 4.9 18.0 1.0

Fluorine binding site 2 out of 2 in the Prostaglandin H2 Synthase-1 Complex with Flurbiprofen


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Prostaglandin H2 Synthase-1 Complex with Flurbiprofen within 5.0Å range: probe atom residue distance (Å) B Occ B:F2650 b:37.7 occ:1.00 F B:FLP2650 0.0 37.7 1.0 C11 B:FLP2650 1.3 26.8 1.0 C10 B:FLP2650 2.3 18.8 1.0 C6 B:FLP2650 2.4 25.1 1.0 C2 B:FLP2650 2.9 19.8 1.0 C3 B:FLP2650 3.0 18.1 1.0 C9 B:FLP2650 3.6 15.7 1.0 CG1 B:ILE523 3.6 8.3 1.0 C7 B:FLP2650 3.7 20.7 1.0 CD2 B:LEU352 3.9 21.4 1.0 CA B:ILE523 4.0 15.2 1.0 C1 B:FLP2650 4.1 21.8 1.0 C8 B:FLP2650 4.1 21.1 1.0 CZ B:PHE518 4.1 9.5 1.0 CB B:ILE523 4.1 13.3 1.0 CG2 B:ILE523 4.2 14.3 1.0 C4 B:FLP2650 4.2 24.1 1.0 CE1 B:PHE518 4.3 14.0 1.0 CG B:LEU352 4.5 23.4 1.0 CD1 B:ILE523 4.6 19.2 1.0 C12 B:FLP2650 4.7 16.8 1.0 O B:ILE523 4.9 23.4 1.0 CB B:ALA527 4.9 9.4 1.0 O B:MET522 4.9 28.2 1.0 N B:ILE523 4.9 18.5 1.0 C B:ILE523 5.0 13.6 1.0

D.Picot, P.J.Loll, R.M.Garavito. The X-Ray Crystal Structure of the Membrane Protein Prostaglandin H2 Synthase-1. Nature V. 367 243 1994.
ISSN: ISSN 0028-0836
PubMed: 8121489
DOI: 10.1038/367243A0